• Title/Summary/Keyword: 오비탈

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Reductive Degradation of hexachloroethane by using Iron Minerals: Kinetics studies (철 광물에 의한 헥사클로에탄의 환원적 분해: 반응 속도 연구)

  • Kim, Sung-Kuk;Park, Sang-Won
    • Journal of Soil and Groundwater Environment
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    • v.9 no.2
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    • pp.20-27
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    • 2004
  • Kinetic characteristics dependent on several factors such as iron mineral and organic solvents were investigated. When F $e^{0}$ , FeS and Fe $S_2$ were used as mediators, minerals affecting reaction rate were in the following order : $Fe_{0}$ 0/ > FeS > $FeS_2$ when in contact $C_2$C $l_{6}$ . The more chloride substituted, the higher reaction rate were observed. The reaction rates were dependent on pH, shaking rate, temperature and specific surface area. 1, 10-phenanthroline and EDTA degradation rates were fast, indicating that they adsorbed on the surface of the iron which makes the electron transfer reaction easy. Nitrate which has $\pi$* orbital of molecular can increase electron transfer rate because it is delocalized in its entity. The reaction rates were not affected by hydroquinone. Degradation rates were much enhanced with naturally occurring kaolinite because of the surface corrosion of Fe mineral. However, The reaction rate was not affected by F $e^{2+}$ or S $O_4$$^{2-}$ presented in solution.n.

헵타메틴 시아닌색소의 전기화학적 특성 분석

  • Kim, Yeong-Seong;Sin, Jong-Il;Park, Su-Yeol;Jeon, Geun;Son, Yeong-A
    • Proceedings of the Korean Society of Dyers and Finishers Conference
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    • 2009.11a
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    • pp.21-22
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    • 2009
  • 최근, 헵타메틴 시아닌색소(heptamethinecyanine)는 그 적용 범위가 넓기 때문에 많은 연구자들의 관심을 받고 있다. 특히, photo-sensitizers, dye lasers, optical recordings와 storage media 등 다양한 분야에 적용이 가능하다. 헵타메틴 시아닌색소의 주된 특징은 polymethine 사슬에 연결된 cyclohexene 고리에 의하여 근적외선 부근에서 흡수가 이뤄진다는 것이다. 근적외선 색소의 흡수 특성을 HOMO와 LUMO 에너지 전위를 사용하여, 수치화 함으로써 분자간, 분자내 상호작용을 분석 할 수 있다. 따라서, 본 실험은 헵타메틴 시아닌 색소의 치환체에 따른 전기화학적 특성을 순환 전압-전류법(Cyclic voltammetry)과 분자 모델링을 통하여 HOMO와 LUMO의 에너지 준위를 구하고, 치환체 효과가 헵타메틴 시아닌색소에 미치는 전기화학적 특성을 UV-Vis와 계산으로부터 얻어진 에너지준위를 분석하고자 한다. 본 실험에 사용된 Uv-Vis 스펙트럼 측정은 Agilent 8453 UV-Vis spectrophotometer를 사용하였고, 전기화학적 분석 방법인 순환 전압-전류법은 Versa STAT 3 (Princeton allied research in USA)를 사용하였다. 순환전압-전류법의 측정은 Acetonitrile 용액에 $TBAPF_6$ (Tetrabutylammonium hexafluorophosphate)를 전해질로 하고, Ag/$Ag^+$을 기준전극으로 사용하여 주사 속도를 50mV/s로 하여 측정 하였다. 치환체에 의한 영향을 알아보기 위하여 분자구조 최적화 모델링을 사용하였다. 3차원 분자입체 특성 및 에너지 준위 상태는 Materials studio 4.2를 사용하여 특성을 예측 하였다. 본 연구에서는, 헵타메틴 시아닌 색소의 기본 골격에 각기 다른 치환체를 치환 시켜 치환체에 의한 영향을 전기화학적인 방법인 순환 전압-전류법(Cyclic voltammetry)와 분자 모델링 방법을 사용하여, HOMO와 LUMO에너지 준위 값을 구함으로써 치환체에 의한 영향을 알아보았다. 치환체로는 Dye 1과 Dye 2로 치환된 헵타메틴 시아닌 색소를 사용하였다. 이렇게 얻어진 HOMO/LUMO 에너지 준위 값으로부터 이온화 에너지($I_p$)와 전자 친화도($E_a$) 또한 구할 수 있는데, $I_p$$E_a$는 분자 오비탈과 전자전이에 관련된 값들이고, 이는 계산을 통하여 얻을 수 있다. 순환 전압-전류법의 계산 방법은 봉우리 전위(peak postential)와 (onset potential)방법이 있는데, 이 계산을 통한 전위 값들이 봉우리 전위 계산 방법이 onset potential 방법에 비하여 작은 전위 값으로 나타난다. 하지만 이 두 가지 방법 모두 현재 순환 전압-전류법을 사용하여 HOMO/LUMO 에너지 준위를 측정하는 방법에 쓰이고 있으며, 어떠한 계산 방법이 더 정확하다고는 말 할 수 없지만, 본 실험 결과를 통하여 비교 분석한 결과 onset potential 계산 방법이 봉우리 전위 계산 방법에 비하여 정확하다고 판단된다. Dye 1과 Dye 2를 순환 전압-전류법으로 측정한 결과 각기 다른 전위를 나타내고 이것을 계산을 통하여 정량화하면 Dye 2가 Dye 1에 비하여 높은 전위 값을 갖음을 알 수 있는데, 이것은 ethyl 에 비하여 surful 원자의 전자공여성이 더 크다고 할 수 있다.

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Local Electronic Structures of $SiO_2$ Polymorph Crystals: Insights from O K-edge Energy-Loss Near-Edge Spectroscopy (산소 K-전자껍질 에너지-손실 흡수끝-부근 구조 양자계산을 이용한 $SiO_2$ 동질이상 광물의 전자구조 연구)

  • Yi, Yoo-Soo;Lee, Sung-Keun
    • Journal of the Mineralogical Society of Korea
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    • v.23 no.4
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    • pp.403-411
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    • 2010
  • Essentials of understanding the geochemical evolution and geophysical processes in Earth's system are macroscopic properties and atomistic (and electronic) structures of Earth materials. Recent advances in quantum calculations based on the density functional theory allow us to unveil the previously unknown details of local atomic structures in diverse silicates in Earth's interior. Here, we report the O K-edge ELNES (energy-loss near-edge structure; ELNES) spectra and PLDOS (partial local density of states) for oxygen atoms in ${\alpha}$-quartz and stishovite using the quantum calculations based on FP-LAPW (full potential linearized augmented plane wave). The calculated O K-edge ELNES spectrum of ${\alpha}$-quartz shows a strong peak at ~538 eV due to comer-sharing oxygen linking two $SiO_4$ tetrahedra and that for stishovite shows two distinct peaks at ~537 and ~543 eV corresponding to edge-sharing oxygen linking $SiO_6$ octahedra. The significant differences in spectral features of O K-edge ELNES spectra suggest that the O K-edge features can be useful indicator to distinguish various oxygen sites in diverse crystal and amorphous silicates in the Earth's interior.

A Comparative Study on Chemistry Education Contents of South Korea and North Korea (남한과 북한의 화학교육 내용 요소 비교 연구)

  • Min, Byoung Wook;Park, Hyun Ju
    • Journal of the Korean Chemical Society
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    • v.66 no.2
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    • pp.124-135
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    • 2022
  • The purpose of this study was to analyze the chemisry education contents of South Korea and North Korea for understanding chemistry education of North Korea. Chemistry education in South and North Korea was investigated in terms of learning period and learning quantaty. Especially, what content North Korea learned prior to South Korea and what contents learned more were analyzed. The subjects of this study were South Korean 2015 revised National Science Curriculum and North Korean science textbooks in Kim Jong-un era. The North Korean textbooks analyzed are 'Nature' for North Korean elementary school 3, 'Natural Science' for North Korean middle school 1 and 2, and 'Chemistry' for North Korean high school 1 and 2. The analysis results are as follows. First, the content elements to be learned in advance in North Korean textbooks were density, oxidation and reduction, battery, and atomic weight. Second, the content elements additionally learned in North Korean textbooks include separation of mixtures, fuels, oxidation and reduction, metals, organic and inorganic substances, metals and non-metal oxides and hydroxides, inorganic substances used as fertilizers, nutritional substances, and salt reaction and utilization, atomic orbitals, hybridization of orbitals, coordination bonds and complexes. As a future research task, a qualitative analysis of the elements of North Korean chemistry, the activities of textbooks, and an experimental analysis were proposed.

A Study on Orbital Forming Analysis of Automotive Hub Bearing using the Explicit Finite Element Method (외연적 유한요소법을 이용한 자동차 Hub Bearing의 Orbital Forming해석에 관한 연구)

  • Cho, Hyun-Jik;Koo, Jeong-Seo;Bae, Won-Rak;Lim, Jong-Soon
    • Transactions of the Korean Society of Automotive Engineers
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    • v.16 no.1
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    • pp.29-36
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    • 2008
  • In this paper, the orbital forming analysis of an automotive hub bearing was studied to predict forming performances using the explicit finite element method. To find an efficient solution technique for the orbital forming, axisymmetric finite element models and 3D solid element models were solved and numerically compared. The time scaling and mass scaling techniques were introduced to reduce the excessive computational time caused by small element size in case of the explicit finite element method. It was found from the numerical simulations on the orbital forming that the axisymmetric element models showed the similar results to the 3D solid element models in forming loads whereas the deformations at the inner race of bearing were quite different. Finally the strains at the inner race of bearing and the forming forces to the peen were measured for the same product of the numerical model by test, and were compared with the 3D solid element results. It was founded that the test results were in good agreements with the numerical ones.

Synthesis, Spectroscopic, and Biological Studies of Chromium(III), Manganese(II), Iron(III), Cobalt(II), Nickel(II), Copper(II), Ruthenium(III), and Zirconyl(II) Complexes of N1,N2-Bis(3-((3-hydroxynaphthalen-2-yl)methylene-amino)propyl)phthalamide (N1,N2-bis(3-((3-hydroxynaphthalen-2-yl)methylene-amino)propyl)phthalamide의 크롬(III), 망간(II), 철(III), 코발트(II), 니켈(II), 구리(II), 루테늄(III) 및 산화 지르코늄(II) 착물에 대한 합성과 분광학 및 생물학적 연구)

  • Al-Hakimi, Ahmed N.;Shakdofa, Mohamad M.E.;El-Seidy, Ahemd M.A.;El-Tabl, Abdou S.
    • Journal of the Korean Chemical Society
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    • v.55 no.3
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    • pp.418-429
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    • 2011
  • Novel chromium(III), manganese(II), iron(III), cobalt(II), nickel(II), copper(II), ruthenium(III), and zirconyl(II) complexes of $N^1,N^2$-bis(3-((3-hydroxynaphthalen-2-yl)methylene-amino)propyl)phthalamide ($H_4L$, 1) have been synthesized and characterized by elemental, physical, and spectral analyses. The spectral data showed that the ligand behaves as either neutral tridentate ligand as in complexes 2-5 with the general formula $[H_4LMX_2(H_2O)]{\cdot}nH_2O$ (M=Cu(II), Ni(II), Co(II), X = Cl or $NO_3$), neutral hexadentate ligand as in complexes 10-12 with the general formula $[H_4LM_2Cl_6]{\cdot}nH_2O$ (M=Fe(III), Cr(III) or Ru(III)), or dibasic hexadentate ligand as in complexes 6-9 with the general formula $[H_2LM_2Cl_2(H_2O)_4]{\cdot}nH_2O$ (M = Cu(II), Ni(II), Co(II) or Mn(II), and 13 with general formula $[H_4L(ZrO)_2Cl_2]{\cdot}8H_2O$. Molar conductance in DMF solution indicated the non-ionic nature of the complexes. The ESR spectra of solid copper(II) complexes 2, 5, and 6 showed $g_{\parallel}$ >g> $g_e$, indicating distorted octahedral structure and the presence of the unpaired electron in the $N^1,N^2$ orbital with significant covalent bond character. For the dimeric copper(II) complex $[H_2LCu_2Cl_2(H_2O)_4]{\cdot}3H_2O$ (6), the distance between the two copper centers was calculated using field zero splitting parameter for the parallel component that was estimated from the ESR spectrum. The antibacterial and antifungal activities of the compounds showed that, some of metal complexes exhibited a greater inhibitory effect than standard drug as tetracycline (bacteria) and Amphotricene B (fungi).